3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium

C33H33N5O10 — CID 160947720

IUPAC3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium
SMILESCC[NH+](CC)CC.O=C1NC(=O)N(c2ccc(C(=O)O)cc2)C(=O)/C1=C/C=C/C=C/c1c([O-])n(-c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H18N4O10.C6H15N/c32-20-18(22(34)30(26(40)28-20)16-10-6-14(7-11-16)24(36)37)4-2-1-3-5-19-21(33)29-27(41)31(23(19)35)17-12-8-15(9-13-17)25(38)39;1-4-7(5-2)6-3/h1-13,34H,(H,36,37)(H,38,39)(H,28,32,40)(H,29,33,41);4-6H2,1-3H3/b3-1+,4-2+,19-5+;
InChIKeySVIKCJOKVNJLFI-LSXYEEOFSA-N
MW659.65 g/mol
LogP0.71
Rot. Bonds10

About 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium

3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium (PubChem CID 160947720) has the molecular formula C33H33N5O10 and a molecular weight of 659.65 g/mol. Its IUPAC name is 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium.

Molecular Properties

Compound Name3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium
PubChem CID160947720
Molecular FormulaC33H33N5O10
Molecular Weight659.65 g/mol
Exact Mass659.22
IUPAC Name3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium
SMILESCC[NH+](CC)CC.O=C1NC(=O)N(c2ccc(C(=O)O)cc2)C(=O)/C1=C/C=C/C=C/c1c([O-])n(-c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H18N4O10.C6H15N/c32-20-18(22(34)30(26(40)28-20)16-10-6-14(7-11-16)24(36)37)4-2-1-3-5-19-21(33)29-27(41)31(23(19)35)17-12-8-15(9-13-17)25(38)39;1-4-7(5-2)6-3/h1-13,34H,(H,36,37)(H,38,39)(H,28,32,40)(H,29,33,41);4-6H2,1-3H3/b3-1+,4-2+,19-5+;
InChIKeySVIKCJOKVNJLFI-LSXYEEOFSA-N
XLogP0.71
TPSA223.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.65
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium with MolForge

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Related Compounds

(5E)-5-[(2E,4E)-5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-2,4-dienylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 14273769
3-methyl-5-[3-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-2,6-dioxopyrimidin-4-olate;triethylazanium
CID 90728075
4-[2,5-dimethyl-3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5149947
4-[[4-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 94850981
4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 706216
(5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 58426289
4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1368300
4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446
4-[[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1359357
N-[4-[2,4,6-trioxo-5-(3-piperidin-1-ylprop-2-enylidene)-1,3-diazinan-1-yl]phenyl]acetamide
CID 76785696
4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 6216391
4-[[2-[(E)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2179128

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium?
The IUPAC name of 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium (CID 160947720) is 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium.
What is the SMILES notation for 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium?
The canonical SMILES for 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium is CC[NH+](CC)CC.O=C1NC(=O)N(c2ccc(C(=O)O)cc2)C(=O)/C1=C/C=C/C=C/c1c([O-])n(-c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium?
The InChIKey is SVIKCJOKVNJLFI-LSXYEEOFSA-N. The full InChI is InChI=1S/C27H18N4O10.C6H15N/c32-20-18(22(34)30(26(40)28-20)16-10-6-14(7-11-16)24(36)37)4-2-1-3-5-19-21(33)29-27(41)31(23(19)35)17-12-8-15(9-13-17)25(38)39;1-4-7(5-2)6-3/h1-13,34H,(H,36,37)(H,38,39)(H,28,32,40)(H,29,33,41);4-6H2,1-3H3/b3-1+,4-2+,19-5+;.
What are the key properties of 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium?
3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium has a molecular weight of 659.65 g/mol, XLogP of 0.71, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxyphenyl)-5-[(1E,3E,5E)-5-[1-(4-carboxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-2,6-dioxopyrimidin-4-olate;triethylazanium is sourced from PubChem (CID 160947720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).